3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanamide

C18H15FN2O2 — CID 68582605

IUPAC3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanamide
SMILESN#Cc1ccc2c(c1)COC2(CCC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O2/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H2,21,22)
InChIKeyCZFSZFQOANGOLS-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.74
Rot. Bonds4

About 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanamide

3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanamide (PubChem CID 68582605) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanamide.

Molecular Properties

Compound Name3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanamide
PubChem CID68582605
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Name3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanamide
SMILESN#Cc1ccc2c(c1)COC2(CCC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O2/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H2,21,22)
InChIKeyCZFSZFQOANGOLS-UHFFFAOYSA-N
XLogP2.74
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Didesmethylcitalopram
CID 162976
Citalopram aldehyde
CID 9944000
Citalopram propionic acid
CID 10403174
Didesmethylescitalopram
CID 40582667
(S)-Didemethylamino Citalopram Carboxylic Acid
CID 11312947
3-(5-cyano-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropanamide
CID 10268739
Citalopram, bis-nor, acetyl
CID 527093
1-(4-fluorophenyl)-1-prop-2-enyl-3H-2-benzofuran-5-carbonitrile
CID 9965483
3-(5-cyano-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-2-fluoro-N,N-dimethylpropanamide
CID 135391092
N-(3-(5-Cyano-1-(4-fluorophenyl)-1,3-dihydro-1-isobenzofuranyl)propyl)-2,2,2-trifluoroacetamide
CID 45040616
(1S)-1-(4-fluorophenyl)-1-(3-oxopropyl)-3H-2-benzofuran-5-carbonitrile
CID 11162230
3-(3-Aminopropyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 17904254

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanamide?
The IUPAC name of 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanamide (CID 68582605) is 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanamide.
What is the SMILES notation for 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanamide?
The canonical SMILES for 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanamide is N#Cc1ccc2c(c1)COC2(CCC(N)=O)c1ccc(F)cc1.
What is the InChIKey of 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanamide?
The InChIKey is CZFSZFQOANGOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H2,21,22).
What are the key properties of 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanamide?
3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanamide has a molecular weight of 310.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanamide is sourced from PubChem (CID 68582605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).